1-(3-(4-Aminophenyl)propanoyl)azetidin-2-one - ≥97% , CAS No.1024869-25-7

CAS: 1024869-25-7 Cat. No.: A1021502 Molecular Weight: 218.25 PubChem CID: 58223980

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)N
• IUPAC Name: 1-[3-(4-aminophenyl)propanoyl]azetidin-2-one
• InChIKey: CCVFEHRZMGTCMR-UHFFFAOYSA-N
• INCHI: 1S/C12H14N2O2/c13-10-4-1-9(2-5-10)3-6-11(15)14-8-7-12(14)16/h1-2,4-5H,3,6-8,13H2
• Isomeric SMILES: C1CN(C1=O)C(=O)CCC2=CC=C(C=C2)N
• PubChem CID: 58223980
• Molecular Weight: 218.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Aniline and substituted anilines N-substituted carboxylic acid imides Dicarboximides Tertiary amines Azetidines Amino acids and derivatives Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Azetidine - Tertiary amine - Carboxylic acid derivative - Azacycle - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 218.250 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 63.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 283.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1